(3S,4S)-4-(propan-2-yl)-1-(1,3-thiazol-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 740852
• Molecular Formular: C11H16N2O2S
• Molecular Mass: 240.32194
• Monoisotopic Mass: 240.09324876
• SMILES: N1(c2nccs2)C[C@H]([C@@H](C1)C(C)C)C(=O)O
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1C(=O)O)c1nccs1)C
• InChI: InChI=1S/C11H16N2O2S/c1-7(2)8-5-13(6-9(8)10(14)15)11-12-3-4-16-11/h3-4,7-9H,5-6H2,1-2H3,(H,14,15)/t8-,9+/m0/s1
• InChIKey: KUPGNVCROBUVPI-DTWKUNHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(propan-2-yl)-1-(1,3-thiazol-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-isopropyl-1-(1,3-thiazol-2-yl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-isopropyl-1-(1,3-thiazol-2-yl)-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.693538
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.363705
• LogD (pH = 7.4): -0.40395376
• Log P: 2.1165285
• Molar Refractivity: 62.4164 cm^3
• Polarizability: 23.81381 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.27
• LOG S: -1.64
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3